(4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one

C22H19F2NO3 — CID 118008653

IUPAC(4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(C#CC3CC(F)(F)C3)c2)c1
InChIInChI=1S/C22H19F2NO3/c1-27-18-7-3-6-17(11-18)20-19(25-21(26)28-20)16-5-2-4-14(10-16)8-9-15-12-22(23,24)13-15/h2-7,10-11,15,19-20H,12-13H2,1H3,(H,25,26)/t19-,20-/m1/s1
InChIKeyDWQZKVFZEOKMKA-WOJBJXKFSA-N
MW383.39 g/mol
LogP4.61
Rot. Bonds3

About (4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one

(4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one (PubChem CID 118008653) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is (4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one
PubChem CID118008653
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name(4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(C#CC3CC(F)(F)C3)c2)c1
InChIInChI=1S/C22H19F2NO3/c1-27-18-7-3-6-17(11-18)20-19(25-21(26)28-20)16-5-2-4-14(10-16)8-9-15-12-22(23,24)13-15/h2-7,10-11,15,19-20H,12-13H2,1H3,(H,25,26)/t19-,20-/m1/s1
InChIKeyDWQZKVFZEOKMKA-WOJBJXKFSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one (CID 118008653) is (4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one is COc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(C#CC3CC(F)(F)C3)c2)c1.
What is the InChIKey of (4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
The InChIKey is DWQZKVFZEOKMKA-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H19F2NO3/c1-27-18-7-3-6-17(11-18)20-19(25-21(26)28-20)16-5-2-4-14(10-16)8-9-15-12-22(23,24)13-15/h2-7,10-11,15,19-20H,12-13H2,1H3,(H,25,26)/t19-,20-/m1/s1.
What are the key properties of (4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
(4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one has a molecular weight of 383.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 118008653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).